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HOMO/LUMO Energy level tuning of bithiopheneimide and its homopolymer by heteroatom relative position engineering
Bithiopheneimide (BTI) has been one of the most important electron-deficient building blocks for semiconducting polymers in polymer solar cells...
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Resonance structure contributions, flexibility, and frontier molecular orbitals (HOMO–LUMO) of pelargonidin, cyanidin, and delphinidin throughout the conformational space: application to antioxidant and antimutagenic activities
This research refers to the study and understanding of the conformational space of the positive-charged anthocyanidin structures in relation with the...
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Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules
Graph Convolutional Neural Network (GCNN) is a popular class of deep learning (DL) models in material science to predict material properties from the...
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A DFT study of vibrational spectra of 5-chlorouracil with molecular structure, HOMO–LUMO, MEPs/ESPs and thermodynamic properties
The density functional theory calculation has been carried out for the analysis of 5-chlorouracil using DFT/Gaussian 09 with GAR2PED. Recorded...
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DFT Calculations of Some Important Radicals Used in the Nitroxide-Mediated Polymerization and Their HOMO‒LUMO, Natural Bond Orbital, and Molecular Electrostatic Potential Comparative Analysis
AbstractNitroxide radicals are important organic compounds, the stability of which is governed by a degree of delocalization of an unpaired electron...
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Synthesis, Single Crystal X-Ray, Hirshfeld Surface Analysis and DFT Calculation Based NBO, HOMO–LUMO, MEP, ECT and Molecular Docking Analysis of
N ′-[(2,6-Dichlorophenyl)Methylidene]-2-{[3-(Trifluoromethyl)Phenyl]Amino}BenzohydrazideAbstractA new Schiff base compound of N′-[(2,6-dichlorophenyl)methylidene]-2-{[3-(trifluoro-methyl)phenyl] amino}benzohydrazide was synthesized and...
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Optimized Molecular Geometries, Internal Coordinates, Vibrational Analysis, Thermodynamic Properties, First Hyperpolarizability and HOMO–LUMO Analysis of Duroquinone Using Density Functional Theory and Hartree–Fock Method
AbstractThe FTIR and FT-Raman spectra of Duroquinone have been recorded in the regions 4000–400 and 3500–50 cm –1 respectively. Using the observed...
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MOLECULAR STRUCTURE, FT-RAMAN, IR, NLO, NBO, HOMO–LUMO ANALYSIS, PHYSICOCHEMICAL DESCRIPTORS, ADME PARAMETERS, AND PHARMACOKINETIC BIOACTIVITY OF 2,3,5,6-TETRACHLORO-
p -BENZOQUINONEAbstractVibrational, NLO, NBO, FMO, NMR substance move, and an auxiliary investigation of 2,3,5,6-tetrachloro- p -benzoquinone, utilizing quantum...
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A DFT Study on Molecular Structure, MEP, HOMO–LUMO and Spectroscopic Analysis of Thermoresponsive Monomers Used in Micro/Nanogel Preparations
AbstractIn this work, N-isopropylacrylamide (NIPAAm) and N-isopropylmethacrylamide (NIPMAAm), known as thermoresponsive monomers and used in...
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Synthesis, Crystal Structure, Photophysical Properties, and Antibacterial Activities of the Copper(II) Complex Derived from 4-Chloro-2-{[(2,6-Dimethylphenyl)Imino]Methyl}Phenol
AbstractA new asymmetrical Schiff base ligand, ( E )-4-chloro-2-{[(2,6-dimethylphenyl)amino] methyl}phenol (HL), and its mononuclear Cu(II) complex...
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Synthesis, crystal structure, Hirshfeld surface analysis, energy framework, NBO-NLO analysis of new ethyl 2-benzoyl-3,3-bis(methylthio)acrylate
The current study focuses on the synthesis of a new organic compound namely, ethyl 2-benzoyl-3,3-bis(methylthio)acrylate, whose structural...
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A Hydrazone Derivative: Synthesis, Crystal Structure, Supramolecular Assembly Exploration by Hirshfeld Surface Analysis and Computational Study
AbstractThe diazotization reaction of o -trifluoromethyl aniline from aromatic amines with 5,5-dimethylcyclohexane-1,3-dione was studied, as a...
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Chelation Agent As Potential Target Antioxidant: DFT, Physicochemical Properties, Topological Analysis, and Molecular Docking Studies into Intramolecular Interactions
AbstractThe electronic characterization of monomer and dimer molecule’s C 6 H 6 O 4 was also calculated using the DFT (B3LYP/6311G++( d,p )) method. The...
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DFT Computational Analysis of Photophysical (Linear and Non-linear) and Photochemical Parameters for the Design of New Coumarins as Photocatalyst
Photocatalysis promotes eco-friendly reactions under mild conditions, and among photocatalytic agents are dyes, which have good redox potential in...
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SYNTHESIS AND CHARACTERIZATION OF A NEW COMPOUND 4-(2-CHLOROBENZYL)IMIDAZO[1,2-a] QUINAZOLIN-5(4
H )-ONE: DFT STUDY, CRYSTAL STRUCTURE, MEP, AND HOMO–LUMO VALUESAbstractQuinazolinones and their derivatives are an important class of broad-spectrum pharmacodynamic groups with a wide range of pharmacological...
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Molecular structure, spectroscopic investigation, frontier molecular orbital and global reactivity descriptors analysis of 2-(2-Nitrovinyl) thiophene for anti-corrosion and DSSC applications
Experimental and theoretical studies of 2-(2-Nitrovinyl) thiophene were conducted using density functional theory (DFT/B3LYP) at 6-311G basis sets...
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Computational investigation of dimethoate and β-cyclodextrin inclusion complex: molecular structures, intermolecular interactions, and electronic analysis
The proposed study concerns the inclusion complexation of dimethoate (DMT) in the β-cyclodextrin (β-CD) molecule cage using a 1:1 stoichiometry. The...
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Adsorption profiles of chlorinated industrial gases on metal (Cu, Mn and Ni) doped fullerenes using DFT, QTAIM and NCI analysis
Nano-clusters are surface-active materials that have sparked a lot of attention among scientists in chemical research. It has found application in...
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Synthesis, crystal structure, quantum chemical computation and molecular docking analysis of 1-(4(tert-butyl)-4-methoxy-[1,1-biphenyl]-4-yl) ethenone
The synthesis of 1-(4( tert -butyl)-4-methoxy-[1,1-biphenyl]-4-yl) ethenone (4TBMBE) has been realized in excellent yield by using 4- tert -butyl...
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Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and DFT Calculations of Ni(II) Complex with 3,3′-(-(pentane-3,3-diylbis(1H-pyrrole-5,2-diyl))bis(diazene-2,1-diyl))Dipyridine
A Ni(II) complex of 3,3′-(-(pentane-3,3-diylbis(1H-pyrrole-5,2-diyl))bis(diazene-2,1-diyl)) dipyridine, NiL , has been synthesized and characterized....
